(E)-N-(4-((ALLYLOXYIMINO)METHYL)PHENYLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key BTCRNBFRUBOUAY-SRZZPIQSSA-N
Smiles Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(\C=N\OCC=C)cc2
InChI
InChI=1S/C18H15F2N3O3/c1-2-10-26-21-11-12-6-8-13(9-7-12)22-18(25)23-17(24)16-14(19)4-3-5-15(16)20/h2-9,11H,1,10H2,(H2,22,23,24,25)/b21-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15F2N3O3
Molecular Weight 359.33
AlogP 3.29
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 79.79
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2251420
PubChem 25171114
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